Information card for entry 7038622

Structure parameters

• Common name: 12
• Formula: C92 H144 B2 O
• Calculated formula: C68 H52 B2 O
• SMILES: c1ccc(/C=C(/C(=C(B(OB(/C(=C(\C(=C\c2ccccc2)\c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)/c2ccccc2)/c2ccccc2)c2ccccc2)cc1
• Title of publication: Probing the reactivity of pentaphenylborole with N-H, O-H, P-H, and S-H bonds.
• Authors of publication: Yruegas, Sam; Huang, Kexuan; Wilson, David J. D.; Dutton, Jason L.; Martin, Caleb D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9902 - 9911
• a: 47.986 ± 0.0016 Å
• b: 10.1805 ± 0.0003 Å
• c: 22.1076 ± 0.0007 Å
• α: 90°
• β: 91.302 ± 0.002°
• γ: 90°
• Cell volume: 10797.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No